(3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal

C15H23NO — CID 163796001

IUPAC(3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal
SMILESC=CC1=CC(=C)N(CC(CC=O)CC(C)C)C1
InChIInChI=1S/C15H23NO/c1-5-14-9-13(4)16(10-14)11-15(6-7-17)8-12(2)3/h5,7,9,12,15H,1,4,6,8,10-11H2,2-3H3
InChIKeyNAVIGWADFMXMJH-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.18
Rot. Bonds7

About (3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal

(3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal (PubChem CID 163796001) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is (3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal.

Molecular Properties

Compound Name(3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal
PubChem CID163796001
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name(3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal
SMILESC=CC1=CC(=C)N(CC(CC=O)CC(C)C)C1
InChIInChI=1S/C15H23NO/c1-5-14-9-13(4)16(10-14)11-15(6-7-17)8-12(2)3/h5,7,9,12,15H,1,4,6,8,10-11H2,2-3H3
InChIKeyNAVIGWADFMXMJH-UHFFFAOYSA-N
XLogP3.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal
CID 141127521

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal?
The IUPAC name of (3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal (CID 163796001) is (3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal.
What is the SMILES notation for (3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal?
The canonical SMILES for (3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal is C=CC1=CC(=C)N(CC(CC=O)CC(C)C)C1.
What is the InChIKey of (3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal?
The InChIKey is NAVIGWADFMXMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-5-14-9-13(4)16(10-14)11-15(6-7-17)8-12(2)3/h5,7,9,12,15H,1,4,6,8,10-11H2,2-3H3.
What are the key properties of (3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal?
(3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal has a molecular weight of 233.35 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal is sourced from PubChem (CID 163796001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).